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20202026
most citedPulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

50 citations · 129 across the 10 of their papers we have counts for

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cond-mat.mtrl-sci2023★ 13 cited

Noncollinear DFT+ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials

Luca Binci, Nicola Marzari

The magnetic, noncollinear parametrization of Dudarev's DFT+ method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+ tot…

cond-mat.mtrl-sci2023★ 16 cited

Born effective charges and vibrational spectra in super and bad conducting metals

Guglielmo Marchese, Francesco Macheda, Luca Binci +3

Interactions mediated by electron-phonon coupling are responsible for important cooperative phenomena in metals such as superconductivity and charge-density waves. The same interac…